AI in single-atom catalysts: a review of design and applications

Journal of Materials Informatics, Journal Year: 2025, Volume and Issue: 5(1)

Published: Feb. 12, 2025

Single-atom catalysts (SACs) have emerged as a research frontier in catalytic materials, distinguished by their unique atom-level dispersion, which significantly enhances activity, selectivity, and stability. SACs demonstrate substantial promise electrocatalysis applications, such fuel cells, CO2 reduction, hydrogen production, due to ability maximize utilization of active sites. However, the development efficient stable involves intricate design screening processes. In this work, artificial intelligence (AI), particularly machine learning (ML) neural networks (NNs), offers powerful tools for accelerating discovery optimization SACs. This review systematically discusses application AI technologies through four key stages: (1) Density functional theory (DFT) ab initio molecular dynamics (AIMD) simulations: DFT AIMD are used investigate mechanisms, with high-throughput applications expanding accessible datasets; (2) Regression models: ML regression models identify features that influence performance, streamlining selection promising materials; (3) NNs: NNs expedite known structural models, facilitating rapid assessment potential; (4) Generative adversarial (GANs): GANs enable prediction novel high-performance tailored specific requirements. work provides comprehensive overview current status insights recommendations future advancements field.

Language: Английский

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A Review of the Mechanisms of Single-Atom-Based Advanced Oxidation Processes for the Degradation of Persistent Organic Pollutants in Water Environments

ACS ES&T Water, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 22, 2024

Language: Английский

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Constructing nanoconfined spaces in persulfate oxidation processes for efficient degradation of emerging contaminants: Structures, mechanisms, and challenges

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: 354, P. 128689 - 128689

Published: July 8, 2024

Language: Английский

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Iron- and nitrogen-rich Enteromorpha-derived dual-atom catalysts modified by clusters for the activation of peroxymonosulfate: Enhanced performance and synergistic mechanism

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: 361, P. 131605 - 131605

Published: Jan. 11, 2025

Language: Английский

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Theoretical insight into the cooperative effect of transition metal dimer M1M2 (M1/M2 = Cu, Cr, Mn) and N for CO oxidation on modified graphene catalysts

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 106266 - 106266

Published: March 1, 2025

Language: Английский

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Modulation of the pyrolysis of ZIF-67 by kaolinite for highly efficient peroxymonosulfate activation

Applied Clay Science, Journal Year: 2025, Volume and Issue: 271, P. 107798 - 107798

Published: March 27, 2025

Language: Английский

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Photocatalytic removal of malachite green using monometallic catalysts supported on clay

Journal of Water Process Engineering, Journal Year: 2025, Volume and Issue: 72, P. 107573 - 107573

Published: April 1, 2025

Language: Английский

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Copper Takes the Lead: First-Row Transition Metals and Alloys as Catalysts for Halo-Acetic Acids Reduction by Borohydride

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: April 8, 2025

Language: Английский

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